2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline

C16H17BrClN — CID 104723045

IUPAC2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2cccc(C)c2C)cc1Cl
InChIInChI=1S/C16H17BrClN/c1-10-5-4-6-13(12(10)3)9-19-16-8-15(18)11(2)7-14(16)17/h4-8,19H,9H2,1-3H3
InChIKeyCUNHAXIJSXGGSZ-UHFFFAOYSA-N
MW338.68 g/mol
LogP5.64
Rot. Bonds3

About 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline

2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline (PubChem CID 104723045) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline
PubChem CID104723045
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC Name2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2cccc(C)c2C)cc1Cl
InChIInChI=1S/C16H17BrClN/c1-10-5-4-6-13(12(10)3)9-19-16-8-15(18)11(2)7-14(16)17/h4-8,19H,9H2,1-3H3
InChIKeyCUNHAXIJSXGGSZ-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.68
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylaniline
CID 104722481
2,5-dibromo-N-[(2,3-dimethylphenyl)methyl]aniline
CID 63446574
2-bromo-5-chloro-N-[(2,5-difluorophenyl)methyl]-4-methylaniline
CID 104722778
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-fluoroaniline
CID 55198647
N-[(2,3-dimethylphenyl)methyl]-2-methylaniline
CID 54944772
2,4,6-tribromo-N-[(2,3-dimethylphenyl)methyl]aniline
CID 63425775
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline
CID 107572266
3,5-dichloro-N-[(2,3-dimethylphenyl)methyl]aniline
CID 55198820
N-[(2,3-dimethylphenyl)methyl]-2-fluoro-3-methylaniline
CID 114254476
6-[(2-bromo-5-chloro-4-methylanilino)methyl]pyridine-2-carboxylic acid
CID 106904956
N-[(2,3-dimethylphenyl)methyl]-2-ethylaniline
CID 55197489

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline (CID 104723045) is 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline is Cc1cc(Br)c(NCc2cccc(C)c2C)cc1Cl.
What is the InChIKey of 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline?
The InChIKey is CUNHAXIJSXGGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c1-10-5-4-6-13(12(10)3)9-19-16-8-15(18)11(2)7-14(16)17/h4-8,19H,9H2,1-3H3.
What are the key properties of 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline?
2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline has a molecular weight of 338.68 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 104723045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).